ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

C13H23NO4 — CID 91552931

IUPACethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CCC(CNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-8-10(11(15)17-7-2)9-14-12(16)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)
InChIKeyWOFOBFFLFIKMDF-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.27
Rot. Bonds6

About ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (PubChem CID 91552931) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
PubChem CID91552931
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CCC(CNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-8-10(11(15)17-7-2)9-14-12(16)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)
InChIKeyWOFOBFFLFIKMDF-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-((((Tert-butoxy)carbonyl)amino)methyl)pent-4-enoic acid
CID 22401194
Ethyl 2-((allyl(tert-butoxycarbonyl)amino)methyl)pent-4-enoate
CID 12140790
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 91200148
Methyl 2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-4-pentenoate
CID 10728929
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 11506879
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 23661316
ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 24796101
ethyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 24796102
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 102408914
Methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10244197
But-3-en-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129986893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (CID 91552931) is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is C=CCC(CNC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The InChIKey is WOFOBFFLFIKMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-8-10(11(15)17-7-2)9-14-12(16)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16).
What are the key properties of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is sourced from PubChem (CID 91552931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).